3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide

C14H18N2O3S2 — CID 107112968

IUPAC3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NCCCS(C)(=O)=O)sc12
InChIInChI=1S/C14H18N2O3S2/c1-9-5-3-6-10-11(15)13(20-12(9)10)14(17)16-7-4-8-21(2,18)19/h3,5-6H,4,7-8,15H2,1-2H3,(H,16,17)
InChIKeyPFEVBMMXHBMOFZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.96
Rot. Bonds5

About 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide

3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 107112968) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID107112968
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NCCCS(C)(=O)=O)sc12
InChIInChI=1S/C14H18N2O3S2/c1-9-5-3-6-10-11(15)13(20-12(9)10)14(17)16-7-4-8-21(2,18)19/h3,5-6H,4,7-8,15H2,1-2H3,(H,16,17)
InChIKeyPFEVBMMXHBMOFZ-UHFFFAOYSA-N
XLogP1.96
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964
3-amino-N-(5-hydroxypentyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107323888
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 107113709
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-7-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107112989
3-amino-7-methyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112811
3-amino-7-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112787
3-amino-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570
3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107113004
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
3-amino-7-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107113057

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide (CID 107112968) is 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)NCCCS(C)(=O)=O)sc12.
What is the InChIKey of 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PFEVBMMXHBMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-9-5-3-6-10-11(15)13(20-12(9)10)14(17)16-7-4-8-21(2,18)19/h3,5-6H,4,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide?
3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).